Porsev Vitaly, Evarestov Robert
Department of Quantum Chemistry, St. Petersburg State University, 199034 Saint Petersburg, Russia.
Nanomaterials (Basel). 2023 Jan 19;13(3):415. doi: 10.3390/nano13030415.
The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups in their global energy minimum. These nanohelicenes were shown by us to be diamagnetic metals that undergo spontaneous symmetry breaking into antiferromagnetic semiconductors as a result of the Mott-Hubbard metal-insulator transition. However, under some torsional stress, a reversible transformation to a diamagnetic metal can take place, which is promising for the use of nanohelicenes in electro-magneto-mechanical nanodevices.
通过密度泛函理论研究了两种第二类锯齿形边缘六边形纳米螺旋烯[1.2]和[2.2]的原子结构、电子和磁性性质。这些物体具有螺旋周期性，在其全局能量最小值中属于线对称群的第五族。我们已经证明，这些纳米螺旋烯是抗磁性金属，由于莫特-哈伯德金属-绝缘体转变，它们会自发地对称破缺为反铁磁半导体。然而，在一些扭转应力下，可以发生向抗磁性金属的可逆转变，这为纳米螺旋烯在电磁机械纳米器件中的应用提供了前景。
